Class cell

• Defined in File symmetry.hpp

Class Documentation

class cell

The cell class describes the dimensions and angles of a unit cell in a crystal.

Public Functions

cell(float a, float b, float c, float alpha = 90.f, float beta = 90.f, float gamma = 90.f)

constructor

cell(const datablock &db)

constructor that takes the appropriate values from the cell category in datablock db

inline float get_a() const

return dimension a

inline float get_b() const

return dimension b

inline float get_c() const

return dimension c

inline float get_alpha() const

return angle alpha

inline float get_beta() const

return angle beta

inline float get_gamma() const

return angle gamma

float get_volume() const

return the calculated volume for this cell

inline matrix3x3<float> get_orthogonal_matrix() const

return the matrix to use to transform coordinates from fractional to orthogonal

inline matrix3x3<float> get_fractional_matrix() const

return the matrix to use to transform coordinates from orthogonal to fractional